#------------------------------------------------------------------------------
#$Date: 2022-05-18 04:44:55 +0300 (Wed, 18 May 2022) $
#$Revision: 275504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/40/2244096.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2244096
loop_
_publ_author_name
'Janzen, Daron E.'
'Butler, Maya S.'
'Reinheimer, Eric W.'
_publ_section_title
;
 Crystal structures of anhydrous and hydrated
 N-benzylcinchonidinium bromide
;
_journal_coeditor_code           PK2664
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022005096
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C26 H29 N2 O +, Br -'
_chemical_formula_moiety         'Br, C26 H29 N2 O'
_chemical_formula_sum            'C26 H29 Br N2 O'
_chemical_formula_weight         465.42
_chemical_name_common
;
N-Benzylcinchonidinium bromide
;
_chemical_name_systematic
'(R)-[(2S,4S,5R)-1-Benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol bromide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.126(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2574(7)
_cell_length_b                   8.8445(5)
_cell_length_c                   11.9039(9)
_cell_measurement_reflns_used    8428
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.8630
_cell_measurement_theta_min      2.1650
_cell_volume                     1112.85(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  XtaLABmini
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15118
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.932
_diffrn_reflns_theta_min         1.822
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.287
_refine_ls_abs_structure_details
;
Flack x determined using 2185 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         7531
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²+0.0838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                5890
_reflns_number_total             7531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2664sup1.cif
_cod_data_source_block           I
_cod_database_code               2244096
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.75057(3) 0.27380(4) 0.57880(3) 0.03605(9) Uani d 1 . .
O O1 0.5115(2) 0.2121(3) 0.6521(3) 0.0362(6) Uani d 1 . .
H H1 0.572(5) 0.209(5) 0.642(4) 0.054 Uiso d 1 . .
N N1 0.2489(2) 0.3098(2) 0.5310(2) 0.0221(5) Uani d 1 . .
C C15 0.4907(4) 0.6939(4) 0.7102(3) 0.0306(8) Uani d 1 . .
H H15 0.445324 0.659535 0.633537 0.037 Uiso calc 1 . .
C C14 0.5537(3) 0.5893(4) 0.7985(3) 0.0284(6) Uani d 1 . .
C C19 0.6229(4) 0.6432(5) 0.9122(3) 0.0403(8) Uani d 1 . .
N N2 0.6882(3) 0.5531(4) 1.0046(3) 0.0514(9) Uani d 1 . .
C C12 0.6235(3) 0.3448(4) 0.8711(3) 0.0412(8) Uani d 1 . .
H H12 0.628646 0.241104 0.860850 0.049 Uiso calc 1 . .
C C6 0.3120(3) 0.3024(4) 0.7490(3) 0.0296(7) Uani d 1 . .
H H6A 0.369452 0.219011 0.781731 0.035 Uiso calc 1 . .
H H6B 0.323150 0.376529 0.811878 0.035 Uiso calc 1 . .
C C2 0.0924(3) 0.3675(4) 0.6283(3) 0.0352(7) Uani d 1 . .
H H2 0.005740 0.328351 0.603565 0.042 Uiso calc 1 . .
C C3 0.1782(3) 0.2461(4) 0.7058(3) 0.0336(9) Uani d 1 . .
H H3 0.151610 0.221515 0.773899 0.040 Uiso calc 1 . .
C C1 0.1254(3) 0.3847(4) 0.5157(3) 0.0270(6) Uani d 1 . .
H H1A 0.059424 0.339538 0.448607 0.032 Uiso calc 1 . .
H H1B 0.130621 0.491206 0.498492 0.032 Uiso calc 1 . .
C C21 0.1927(3) 0.3134(3) 0.3070(3) 0.0299(7) Uani d 1 . .
C C13 0.5546(3) 0.4325(3) 0.7787(3) 0.0280(6) Uani d 1 . .
C C26 0.1140(3) 0.4260(4) 0.2454(3) 0.0372(7) Uani d 1 . .
H H26 0.120294 0.522060 0.278633 0.045 Uiso calc 1 . .
C C22 0.1858(3) 0.1739(4) 0.2559(3) 0.0347(7) Uani d 1 . .
H H22 0.240605 0.097563 0.296478 0.042 Uiso calc 1 . .
C C5 0.2326(3) 0.1423(4) 0.5392(3) 0.0306(6) Uani d 1 . .
H H5A 0.314362 0.092895 0.561339 0.037 Uiso calc 1 . .
H H5B 0.179902 0.103515 0.461868 0.037 Uiso calc 1 . .
C C25 0.0260(4) 0.3983(5) 0.1352(3) 0.0470(9) Uani d 1 . .
H H25 -0.029164 0.474416 0.094748 0.056 Uiso calc 1 . .
C C4 0.1721(3) 0.1082(4) 0.6311(3) 0.0386(8) Uani d 1 . .
H H4A 0.084569 0.078650 0.591521 0.046 Uiso calc 1 . .
H H4B 0.216071 0.025160 0.681528 0.046 Uiso calc 1 . .
C C24 0.0193(3) 0.2582(7) 0.0847(3) 0.0493(10) Uani d 1 . .
H H24 -0.039309 0.239546 0.009033 0.059 Uiso calc 1 . .
C C20 0.2904(3) 0.3471(3) 0.4266(2) 0.0263(6) Uani d 1 . .
H H20A 0.311685 0.453674 0.429950 0.032 Uiso calc 1 . .
H H20B 0.366413 0.290121 0.434368 0.032 Uiso calc 1 . .
C C23 0.0985(4) 0.1463(5) 0.1450(3) 0.0449(9) Uani d 1 . .
H H23 0.093245 0.050806 0.110940 0.054 Uiso calc 1 . .
C C9 0.0952(3) 0.5078(5) 0.6977(3) 0.0456(9) Uani d 1 . .
H H9 0.068495 0.496829 0.762940 0.055 Uiso calc 1 . .
C C10 0.1296(4) 0.6435(5) 0.6806(3) 0.0477(10) Uani d 1 . .
H H10A 0.157439 0.662902 0.616954 0.057 Uiso calc 1 . .
H H10B 0.126306 0.721337 0.731969 0.057 Uiso calc 1 . .
C C11 0.6868(4) 0.4112(5) 0.9821(3) 0.0505(10) Uani d 1 . .
H H11 0.731413 0.347556 1.044541 0.061 Uiso calc 1 . .
C C7 0.3415(3) 0.3732(3) 0.6463(2) 0.0225(5) Uani d 1 . .
H H7 0.321988 0.481092 0.647173 0.027 Uiso calc 1 . .
C C18 0.6270(5) 0.7994(6) 0.9329(4) 0.0593(13) Uani d 1 . .
H H18 0.674977 0.836793 1.007814 0.071 Uiso calc 1 . .
C C16 0.4942(5) 0.8438(5) 0.7334(4) 0.0467(11) Uani d 1 . .
H H16 0.450616 0.911654 0.673689 0.056 Uiso calc 1 . .
C C8 0.4806(3) 0.3632(4) 0.6601(3) 0.0262(7) Uani d 1 . .
H H8 0.495513 0.420840 0.595927 0.031 Uiso calc 1 . .
C C17 0.5632(6) 0.8951(5) 0.8469(5) 0.0666(14) Uani d 1 . .
H H17 0.565128 0.998027 0.863411 0.080 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 O1 H1 . . 108(4) ?
C1 N1 C5 . . 108.4(2) ?
C1 N1 C20 . . 110.0(2) ?
C1 N1 C7 . . 105.5(2) ?
C5 N1 C20 . . 110.4(2) ?
C5 N1 C7 . . 111.6(2) ?
C20 N1 C7 . . 110.7(2) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C16 C15 C14 . . 121.6(4) ?
C15 C14 C13 . . 123.9(3) ?
C19 C14 C15 . . 118.3(3) ?
C19 C14 C13 . . 117.8(3) ?
C14 C19 C18 . . 118.8(4) ?
N2 C19 C14 . . 123.6(4) ?
N2 C19 C18 . . 117.5(3) ?
C11 N2 C19 . . 116.3(3) ?
C13 C12 H12 . . 120.3 ?
C13 C12 C11 . . 119.5(4) ?
C11 C12 H12 . . 120.3 ?
H6A C6 H6B . . 108.2 ?
C3 C6 H6A . . 109.7 ?
C3 C6 H6B . . 109.7 ?
C3 C6 C7 . . 109.6(2) ?
C7 C6 H6A . . 109.7 ?
C7 C6 H6B . . 109.7 ?
C3 C2 H2 . . 106.9 ?
C1 C2 H2 . . 106.9 ?
C1 C2 C3 . . 108.0(3) ?
C9 C2 H2 . . 106.9 ?
C9 C2 C3 . . 111.4(3) ?
C9 C2 C1 . . 116.3(3) ?
C6 C3 C2 . . 109.0(3) ?
C6 C3 H3 . . 110.3 ?
C2 C3 H3 . . 110.3 ?
C4 C3 C6 . . 108.1(3) ?
C4 C3 C2 . . 108.9(3) ?
C4 C3 H3 . . 110.3 ?
N1 C1 C2 . . 110.4(2) ?
N1 C1 H1A . . 109.6 ?
N1 C1 H1B . . 109.6 ?
C2 C1 H1A . . 109.6 ?
C2 C1 H1B . . 109.6 ?
H1A C1 H1B . . 108.1 ?
C26 C21 C20 . . 119.6(3) ?
C22 C21 C26 . . 119.5(3) ?
C22 C21 C20 . . 120.8(3) ?
C14 C13 C8 . . 121.8(3) ?
C12 C13 C14 . . 117.6(3) ?
C12 C13 C8 . . 120.5(3) ?
C21 C26 H26 . . 119.8 ?
C25 C26 C21 . . 120.5(4) ?
C25 C26 H26 . . 119.8 ?
C21 C22 H22 . . 119.9 ?
C21 C22 C23 . . 120.1(4) ?
C23 C22 H22 . . 119.9 ?
N1 C5 H5A . . 109.7 ?
N1 C5 H5B . . 109.7 ?
N1 C5 C4 . . 110.0(3) ?
H5A C5 H5B . . 108.2 ?
C4 C5 H5A . . 109.7 ?
C4 C5 H5B . . 109.7 ?
C26 C25 H25 . . 120.1 ?
C26 C25 C24 . . 119.7(4) ?
C24 C25 H25 . . 120.1 ?
C3 C4 C5 . . 109.2(3) ?
C3 C4 H4A . . 109.8 ?
C3 C4 H4B . . 109.8 ?
C5 C4 H4A . . 109.8 ?
C5 C4 H4B . . 109.8 ?
H4A C4 H4B . . 108.3 ?
C25 C24 H24 . . 120.0 ?
C23 C24 C25 . . 120.0(3) ?
C23 C24 H24 . . 120.0 ?
N1 C20 H20A . . 108.8 ?
N1 C20 H20B . . 108.8 ?
C21 C20 N1 . . 113.9(2) ?
C21 C20 H20A . . 108.8 ?
C21 C20 H20B . . 108.8 ?
H20A C20 H20B . . 107.7 ?
C22 C23 H23 . . 119.9 ?
C24 C23 C22 . . 120.1(4) ?
C24 C23 H23 . . 119.9 ?
C2 C9 H9 . . 115.2 ?
C10 C9 C2 . . 129.5(4) ?
C10 C9 H9 . . 115.2 ?
C9 C10 H10A . . 120.0 ?
C9 C10 H10B . . 120.0 ?
H10A C10 H10B . . 120.0 ?
N2 C11 C12 . . 125.1(3) ?
N2 C11 H11 . . 117.5 ?
C12 C11 H11 . . 117.5 ?
N1 C7 H7 . . 106.4 ?
N1 C7 C8 . . 116.0(2) ?
C6 C7 N1 . . 107.8(2) ?
C6 C7 H7 . . 106.4 ?
C6 C7 C8 . . 113.2(2) ?
C8 C7 H7 . . 106.4 ?
C19 C18 H18 . . 119.5 ?
C17 C18 C19 . . 121.0(4) ?
C17 C18 H18 . . 119.5 ?
C15 C16 H16 . . 120.4 ?
C15 C16 C17 . . 119.2(5) ?
C17 C16 H16 . . 120.4 ?
O1 C8 C13 . . 112.7(3) ?
O1 C8 C7 . . 108.8(3) ?
O1 C8 H8 . . 109.4 ?
C13 C8 C7 . . 107.2(3) ?
C13 C8 H8 . . 109.4 ?
C7 C8 H8 . . 109.4 ?
C18 C17 C16 . . 121.0(4) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 H1 . 0.73(5) ?
O1 C8 . 1.392(4) ?
N1 C1 . 1.494(4) ?
N1 C5 . 1.500(4) ?
N1 C20 . 1.506(4) ?
N1 C7 . 1.517(3) ?
C15 H15 . 0.9300 ?
C15 C14 . 1.397(5) ?
C15 C16 . 1.353(5) ?
C14 C19 . 1.393(5) ?
C14 C13 . 1.407(4) ?
C19 N2 . 1.352(5) ?
C19 C18 . 1.401(6) ?
N2 C11 . 1.282(6) yes
C12 H12 . 0.9300 ?
C12 C13 . 1.351(4) ?
C12 C11 . 1.397(5) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C6 C3 . 1.499(4) ?
C6 C7 . 1.510(4) yes
C2 H2 . 0.9800 ?
C2 C3 . 1.524(5) ?
C2 C1 . 1.517(4) ?
C2 C9 . 1.485(5) ?
C3 H3 . 0.9800 ?
C3 C4 . 1.497(5) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C21 C26 . 1.366(5) ?
C21 C22 . 1.366(5) ?
C21 C20 . 1.500(4) ?
C13 C8 . 1.501(4) ?
C26 H26 . 0.9300 ?
C26 C25 . 1.366(5) ?
C22 H22 . 0.9300 ?
C22 C23 . 1.369(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C5 C4 . 1.505(5) ?
C25 H25 . 0.9300 ?
C25 C24 . 1.368(7) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C24 H24 . 0.9300 ?
C24 C23 . 1.360(6) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C23 H23 . 0.9300 ?
C9 H9 . 0.9300 ?
C9 C10 . 1.299(6) ?
C10 H10A . 0.9300 ?
C10 H10B . 0.9300 ?
C11 H11 . 0.9300 ?
C7 H7 . 0.9800 ?
C7 C8 . 1.519(4) ?
C18 H18 . 0.9300 ?
C18 C17 . 1.332(7) ?
C16 H16 . 0.9300 ?
C16 C17 . 1.383(7) ?
C8 H8 . 0.9800 ?
C17 H17 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 Br1 . 0.73(5) 2.45(5) 3.149(3) 162(5) yes
C15 H15 Br1 2_656 0.93 2.90 3.644(4) 137.4 yes
C12 H12 O1 . 0.93 2.39 2.739(5) 101.8 yes
C6 H6A O1 . 0.97 2.58 2.967(4) 104.1 yes
C2 H2 Br1 1_455 0.98 2.83 3.779(3) 164.3 yes
C26 H26 Br1 2_656 0.93 2.87 3.738(4) 155.4 yes
C5 H5A O1 . 0.97 2.36 3.024(4) 125.4 yes
C20 H20A Br1 2_656 0.97 2.91 3.800(3) 153.0 yes
C20 H20B O1 . 0.97 2.64 3.198(4) 117.2 yes
C10 H10A Br1 2_656 0.93 3.02 3.943(4) 171.6 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C5 C4 C3 . . . . -14.4(4) ?
N1 C7 C8 O1 . . . . -58.3(4) ?
N1 C7 C8 C13 . . . . 179.6(2) ?
C15 C14 C19 N2 . . . . -179.6(3) ?
C15 C14 C19 C18 . . . . -0.4(5) ?
C15 C14 C13 C12 . . . . 177.5(3) ?
C15 C14 C13 C8 . . . . -3.4(5) ?
C15 C16 C17 C18 . . . . 0.6(8) ?
C14 C15 C16 C17 . . . . 1.0(8) ?
C14 C19 N2 C11 . . . . 1.8(6) ?
C14 C19 C18 C17 . . . . 1.9(7) ?
C14 C13 C8 O1 . . . . 169.2(3) ?
C14 C13 C8 C7 . . . . -71.2(4) ?
C19 C14 C13 C12 . . . . -0.5(5) ?
C19 C14 C13 C8 . . . . 178.6(3) ?
C19 N2 C11 C12 . . . . -0.1(6) ?
C19 C18 C17 C16 . . . . -2.1(8) ?
N2 C19 C18 C17 . . . . -178.8(5) ?
C12 C13 C8 O1 . . . . -11.7(4) yes
C12 C13 C8 C7 . . . . 107.9(3) yes
C6 C3 C4 C5 . . . . -50.4(4) ?
C6 C7 C8 O1 . . . . 67.1(3) ?
C6 C7 C8 C13 . . . . -55.1(3) ?
C2 C3 C4 C5 . . . . 67.9(3) ?
C3 C6 C7 N1 . . . . -21.9(3) ?
C3 C6 C7 C8 . . . . -151.6(3) ?
C3 C2 C1 N1 . . . . -14.5(4) ?
C3 C2 C9 C10 . . . . 119.5(4) ?
C1 N1 C5 C4 . . . . -50.6(3) ?
C1 N1 C20 C21 . . . . -53.2(3) ?
C1 N1 C7 C6 . . . . 73.9(3) ?
C1 N1 C7 C8 . . . . -158.0(2) ?
C1 C2 C3 C6 . . . . 66.9(3) ?
C1 C2 C3 C4 . . . . -50.8(3) ?
C1 C2 C9 C10 . . . . -4.8(6) ?
C21 C26 C25 C24 . . . . -2.0(6) ?
C21 C22 C23 C24 . . . . 0.9(5) ?
C13 C14 C19 N2 . . . . -1.5(5) ?
C13 C14 C19 C18 . . . . 177.8(4) ?
C13 C12 C11 N2 . . . . -1.8(6) ?
C26 C21 C22 C23 . . . . -1.6(5) ?
C26 C21 C20 N1 . . . . 95.4(3) ?
C26 C25 C24 C23 . . . . 1.3(6) ?
C22 C21 C26 C25 . . . . 2.2(5) ?
C22 C21 C20 N1 . . . . -88.2(4) ?
C5 N1 C1 C2 . . . . 67.6(3) ?
C5 N1 C20 C21 . . . . 66.4(3) ?
C5 N1 C7 C6 . . . . -43.7(3) ?
C5 N1 C7 C8 . . . . 84.4(3) ?
C25 C24 C23 C22 . . . . -0.7(6) ?
C20 N1 C1 C2 . . . . -171.6(2) ?
C20 N1 C5 C4 . . . . -171.2(2) ?
C20 N1 C7 C6 . . . . -167.1(2) ?
C20 N1 C7 C8 . . . . -39.0(3) yes
C20 C21 C26 C25 . . . . 178.7(3) ?
C20 C21 C22 C23 . . . . -178.1(3) ?
C9 C2 C3 C6 . . . . -61.9(3) ?
C9 C2 C3 C4 . . . . -179.6(3) ?
C9 C2 C1 N1 . . . . 111.5(3) ?
C11 C12 C13 C14 . . . . 2.0(5) ?
C11 C12 C13 C8 . . . . -177.1(3) ?
C7 N1 C1 C2 . . . . -52.1(3) ?
C7 N1 C5 C4 . . . . 65.2(3) ?
C7 N1 C20 C21 . . . . -169.5(2) ?
C7 C6 C3 C2 . . . . -45.7(3) ?
C7 C6 C3 C4 . . . . 72.5(3) ?
C18 C19 N2 C11 . . . . -177.5(4) ?
C16 C15 C14 C19 . . . . -1.1(6) ?
C16 C15 C14 C13 . . . . -179.1(4) ?

_cod_database_fobs_code 2244096
